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As2Os

Alexandria ALEX

Alex-ID: agm005481501 · Space group: I4_1/amd (#141)

Alexandria Database API

Basic Information

Formula
As2Os
Alex-ID
agm005481501
Elements
2
Sites
6
Space group
I4_1/amd (#141)
Crystal system
tetragonal
Volume
111.24
ų
Cell a
12.6318
Å
Cell b
12.6318
Å
Cell c
12.6318
Å
α angle
166.41
°
β angle
166.41
°
γ angle
19.26
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
As2Os
As
4.00 · 66.7%
Os
2.00 · 33.3%

Energy & Stability

Energy above hull
0.3665
eV/atom
Formation energy
0.1443
eV/atom
Corrected total energy
-40.1915
eV
Raw total energy
-40.1915
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0121
eV
DOS at Fermi level
2.5231
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

AB2_2797_spg74

Decomposition

As2Os

Computed at

2023-03-18 05:33:26.414506

Citation

Alexandria website
https://alexandria.icams.rub.de/
Attribution

The crystal structure and related material properties of this entry were obtained from the Alexandria database (Alex-ID: agm005481501).

Reference

Th. Cavignac, J. Schmidt, P.-P. De Breuck, A. Loew, T. F. T. Cerqueira, H.-C. Wang, A. Bochkarev, Y. Lysogorskiy, A. H. Romero, R. Drautz, S. Botti and M. A. L. Marques. AI-Driven expansion and application of the Alexandria database. J. Phys. Mater. 9, 025014 (2026). https://doi.org/10.1088/2515-7639/ae6620

BibTeX 
@article{Cavignac2026Alexandria,
  author  = {Cavignac, Th{\'e}o and Schmidt, Jonathan and De Breuck, Pierre-Paul and Loew, Antoine
             and Cerqueira, Tiago F. T. and Wang, Hai-Chen and Bochkarev, Anton
             and Lysogorskiy, Yury and Romero, Aldo H. and Drautz, Ralf and Botti, Silvana
             and Marques, Miguel A. L.},
  title   = {{AI}-Driven expansion and application of the {A}lexandria database},
  journal = {Journal of Physics: Materials},
  year    = {2026},
  volume  = {9},
  number  = {2},
  pages   = {025014},
  doi     = {10.1088/2515-7639/ae6620},
  url     = {https://doi.org/10.1088/2515-7639/ae6620}
}

3D Crystal Structure Rendering

Loading 3D structure…

Style: Ball & Stick
Raw CIF Data 
# CIF generated by HEAS from Alexandria entry agm005481501
data_agm005481501
_cell_length_a     12.63179
_cell_length_b     12.63179
_cell_length_c     12.63179
_cell_angle_alpha  166.41212
_cell_angle_beta   166.41212
_cell_angle_gamma  19.26173
_cell_volume       111.23763
_symmetry_space_group_name_H-M 'P 1'
_symmetry_Int_Tables_number 1
loop_
_symmetry_equiv_pos_as_xyz
  'x, y, z'
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
  As1 As 0.56411 0.56411 0.00000 1.00000
  As2 As 0.18589 0.68589 0.50000 1.00000
  As3 As 0.43589 0.43589 0.00000 1.00000
  As4 As 0.31411 0.81411 0.50000 1.00000
  Os1 Os 0.00000 0.00000 0.00000 1.00000
  Os2 Os 0.75000 0.25000 0.50000 1.00000
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